(E)-3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-propylsulfonylprop-2-enamide

C19H20F3N5O3S — CID 66858900

IUPAC(E)-3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-propylsulfonylprop-2-enamide
SMILESCCCS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2cc(C(F)(F)F)cnc21
InChIInChI=1S/C19H20F3N5O3S/c1-4-9-31(29,30)25-16(28)6-5-15-12(2)24-26(3)18(15)27-8-7-13-10-14(19(20,21)22)11-23-17(13)27/h5-8,10-11H,4,9H2,1-3H3,(H,25,28)/b6-5+
InChIKeyZCFIWVZOXQNRMG-AATRIKPKSA-N
MW455.46 g/mol
LogP2.96
Rot. Bonds6

About (E)-3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-propylsulfonylprop-2-enamide

(E)-3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-propylsulfonylprop-2-enamide (PubChem CID 66858900) has the molecular formula C19H20F3N5O3S and a molecular weight of 455.46 g/mol. Its IUPAC name is (E)-3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-propylsulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-propylsulfonylprop-2-enamide
PubChem CID66858900
Molecular FormulaC19H20F3N5O3S
Molecular Weight455.46 g/mol
Exact Mass455.12
IUPAC Name(E)-3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-propylsulfonylprop-2-enamide
SMILESCCCS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2cc(C(F)(F)F)cnc21
InChIInChI=1S/C19H20F3N5O3S/c1-4-9-31(29,30)25-16(28)6-5-15-12(2)24-26(3)18(15)27-8-7-13-10-14(19(20,21)22)11-23-17(13)27/h5-8,10-11H,4,9H2,1-3H3,(H,25,28)/b6-5+
InChIKeyZCFIWVZOXQNRMG-AATRIKPKSA-N
XLogP2.96
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide
CID 50995160
N-[1-(3-methylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66554752
N-[3-(1-methylsulfonylpiperidin-4-yl)-1-phenylpyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66554923
2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide
CID 67053231
N-[1-(4-methylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328146
N-[1-(5-methyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328387
N-[1-(2-fluoro-4-methylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328492
2-fluoro-N-(6-(4-(4-fluorophenyl-1-(3-sulfamoylpropyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl) isonicotinamide
CID 118545285
N-[3-(1-cyclopropylsulfonylpiperidin-4-yl)-1-(3-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66554753
N-[1-(4-methylphenyl)-3-(1-methylsulfonylazetidin-3-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66555269
N-[3-(1-cyclopentylsulfonylazetidin-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66555438
N-[1-[5-[1-(methylamino)ethyl]-2-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66556294

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-propylsulfonylprop-2-enamide?
The IUPAC name of (E)-3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-propylsulfonylprop-2-enamide (CID 66858900) is (E)-3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-propylsulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-propylsulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-propylsulfonylprop-2-enamide is CCCS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2cc(C(F)(F)F)cnc21.
What is the InChIKey of (E)-3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-propylsulfonylprop-2-enamide?
The InChIKey is ZCFIWVZOXQNRMG-AATRIKPKSA-N. The full InChI is InChI=1S/C19H20F3N5O3S/c1-4-9-31(29,30)25-16(28)6-5-15-12(2)24-26(3)18(15)27-8-7-13-10-14(19(20,21)22)11-23-17(13)27/h5-8,10-11H,4,9H2,1-3H3,(H,25,28)/b6-5+.
What are the key properties of (E)-3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-propylsulfonylprop-2-enamide?
(E)-3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-propylsulfonylprop-2-enamide has a molecular weight of 455.46 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-propylsulfonylprop-2-enamide is sourced from PubChem (CID 66858900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).